This record is deprecated and may be removed soon.
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 13853446
Empirical Formula: C8H7ClO2
Molecular Weight: 170.593
Nominal Mass: 170 Da
Average Mass: 170.593 Da
Monoisotopic Mass: 170.013457 Da
Systematic Name: 2-(4-chlorophenyl)acetic acid
SMILES: Clc1ccc(CC(O)=O)cc1
InChI:
InChIKey: -
Std. InChI:
Std. InChIKey: -
(Details...) Predicted Properties
LogP: ACD/LogP: 2.10
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.75 ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): 1.04 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 14.74 ACD/KOC (pH 7.4): 1
#H bond acceptors: 2 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 37.3 Å2
Index of Refraction: 1.569 Molar Refractivity: 42.26 cm3
Molar Volume: 128.8 cm3 Polarizability: 16.75 10-24cm3
Surface Tension: 49.3 dyne/cm Density: 1.324 g/cm3
Flash Point: 131.7 °C Enthalpy of Vaporization: 56.37 kJ/mol
Boiling Point: 294.1 °C at 760 mmHg Vapour Pressure: 0.000751 mmHg at 25°C